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- ChemComp-21O: {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propaned... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21O
NameName: {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid

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Chemical information

Composition
Formula: C19H15F3O5 / Number of atoms: 42 / Formula weight: 380.315 / Formal charge: 0
Others

4aw1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 21O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AW1
History
Create componentMay 30, 2012
Initial releaseSep 28, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1

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InChIKey

InChI 1.03MLJPLHGJBUWCBA-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
OpenEye OEToolkits 1.9.22-[(1R)-3-oxidanylidene-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

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PDB entries

Showing all 1 items

PDB-4aw1:
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the PIF-Pocket

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